Computational Chemistry

Optimize and characterize molecular and periodic structures and predict thermodynamics and kinetics using computational chemistry applications using Ab initio, Semi-empirical, Force-field based codes such as Gaussian, Gamess, Tinker, DFTB+.

Molecular Dynamics (MD)

Time evolution of large material and biological systems to predict dynamic structural and energetic characteristics using Applications such as Lammps, Amber, NAMD using mostly empirical force fields including reaction force fields.

Structural Mechanics

Finite element analysis of engineering structures and components for modeling static and low-speed dynamic events both in the time and frequency domain using applications such as Abaqus.

Fluid Dynamics

Modeling flow of gases and liquids under various conditions using applications such as Nek5000 and OpenFOAM.

For a full list of current SEAGrid supported applications and computing resources, see SEAGrid Applications.